4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one

C18H27FN4O — CID 126899874

IUPAC4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C18H27FN4O/c19-10-13-9-18(24)23(11-13)14-5-7-22(8-6-14)12-17-15-3-1-2-4-16(15)20-21-17/h13-14H,1-12H2,(H,20,21)
InChIKeyMMVWIIOKUHLFGY-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.07
Rot. Bonds4

About 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one

4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 126899874) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID126899874
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C18H27FN4O/c19-10-13-9-18(24)23(11-13)14-5-7-22(8-6-14)12-17-15-3-1-2-4-16(15)20-21-17/h13-14H,1-12H2,(H,20,21)
InChIKeyMMVWIIOKUHLFGY-UHFFFAOYSA-N
XLogP2.07
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (CID 126899874) is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is O=C1CC(CF)CN1C1CCN(Cc2n[nH]c3c2CCCC3)CC1.
What is the InChIKey of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is MMVWIIOKUHLFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c19-10-13-9-18(24)23(11-13)14-5-7-22(8-6-14)12-17-15-3-1-2-4-16(15)20-21-17/h13-14H,1-12H2,(H,20,21).
What are the key properties of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126899874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).